Geometry & MOs

Info

ID:	302131
PubChem CID:	124349652
Reduced:	SN2O3C23H28 (1)
Stoich.:	AB2C3D23E28 (1)
Weight, g/mol:	412.182064
ΔH_f, kcal/mol:	-94.15
Dipole, Da:	3.03
IP(EA), eV:	-9.24(0.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4aS,7aS)-4-(3,5-dimethylphenyl)-6,6-dioxo-1-(3-phenylpropyl)-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one

Drug info:

PubChemData

Smile

CC1=CC(=CC(=C1)N2[C@H]3CS(=O)(=O)C[C@@H]3N(CC2=O)CCCC4=CC=CC=C4)C

DOS

IR

Vibrations